## Abstract

New analytic integral formulas are presented for the potential energy integrals over ellipsoidal Gaussian basis functions [∼ exp (-αx^{2} - βy^{2} - γz^{2})] that enter into solving the conventional expansion self-consistent field equations. Near minimal atomic orbital bases combined from large nuclear-centered primitive Gaussian sets are used in test calculations on the HF and CO molecules. The ellipsoidal exponential parameters for the valence atomic orbitals are fully optimized using a single scale factor for each atomic orbital and nuclear coordinate. The results are compared with those obtained using an unoptimized nuclear centered double-zeta spherical Gaussian basis.

Original language | English |
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Pages (from-to) | 199-206 |

Number of pages | 8 |

Journal | Theoretica Chimica Acta |

Volume | 42 |

Issue number | 3 |

DOIs | |

State | Published - Sep 1976 |

## Keywords

- Ellipsoidal Gaussian basis